N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase ID: 459558
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cc(=O)nc2n1ccs2)C
• InChI: InChI=1S/C18H22N6O2S/c1-12(2)10-22-3-4-24-14(11-22)7-13(21-24)9-19-17(26)15-8-16(25)20-18-23(15)5-6-27-18/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,26)
• InChIKey: YZRAMJJFMWKSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.969176
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7108704
• LogD (pH = 7.4): 0.057424236
• Log P: 0.7968516
• Molar Refractivity: 117.2267 cm^3
• Polarizability: 39.80014 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: -3.23
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 5